vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.11.30 16:16:21
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.427 0.540- 10 1.35 5 1.35 6 1.37 2 1.50
2 0.439 0.550 0.416- 4 1.34 1 1.50 3 1.50
3 0.576 0.537 0.342- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.348 0.599 0.304- 2 1.34
5 0.263 0.472 0.597- 1 1.35
6 0.370 0.276 0.461- 1 1.37
7 0.614 0.677 0.259- 3 1.36
8 0.670 0.500 0.459- 3 1.35
9 0.575 0.409 0.228- 3 1.37
10 0.467 0.403 0.672- 1 1.35
11 0.463 0.779 0.515- 12 0.76
12 0.483 0.870 0.517- 11 0.76
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.385058430 0.427211970 0.540131050
0.438649950 0.550402330 0.415810220
0.576318540 0.536500320 0.342305920
0.347540060 0.599036240 0.303772450
0.262733410 0.471715230 0.597206510
0.370339370 0.275773640 0.461310000
0.613596310 0.676518150 0.259143640
0.669824590 0.499966030 0.458512850
0.575413400 0.408969360 0.227569870
0.467293810 0.402913150 0.671693450
0.462535640 0.778762220 0.514813940
0.483035640 0.869704680 0.516890100
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 8
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38505843 0.42721197 0.54013105
0.43864995 0.55040233 0.41581022
0.57631854 0.53650032 0.34230592
0.34754006 0.59903624 0.30377245
0.26273341 0.47171523 0.59720651
0.37033937 0.27577364 0.46131000
0.61359631 0.67651815 0.25914364
0.66982459 0.49996603 0.45851285
0.57541340 0.40896936 0.22756987
0.46729381 0.40291315 0.67169345
0.46253564 0.77876222 0.51481394
0.48303564 0.86970468 0.51689010
position of ions in cartesian coordinates (Angst):
3.85058430 3.41769576 4.32104840
4.38649950 4.40321864 3.32648176
5.76318540 4.29200256 2.73844736
3.47540060 4.79228992 2.43017960
2.62733410 3.77372184 4.77765208
3.70339370 2.20618912 3.69048000
6.13596310 5.41214520 2.07314912
6.69824590 3.99972824 3.66810280
5.75413400 3.27175488 1.82055896
4.67293810 3.22330520 5.37354760
4.62535640 6.23009776 4.11851152
4.83035640 6.95763744 4.13512080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 65901. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1266. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 394 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.6138571E+03 (-0.2256544E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -5972.49881086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.46685186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01011441
eigenvalues EBANDS = -401.30829602
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.85712547 eV
energy without entropy = 613.84701106 energy(sigma->0) = 613.85375400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5760768E+03 (-0.5541885E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -5972.49881086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.46685186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01740413
eigenvalues EBANDS = -977.35757494
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.78032802 eV
energy without entropy = 37.79773215 energy(sigma->0) = 37.78612940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9914907E+02 (-0.9873441E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -5972.49881086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.46685186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04659201
eigenvalues EBANDS = -1076.47746197
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.36874689 eV
energy without entropy = -61.32215489 energy(sigma->0) = -61.35321622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1676999E+01 (-0.1662210E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -5972.49881086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.46685186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05592281
eigenvalues EBANDS = -1078.14512994
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.04574567 eV
energy without entropy = -62.98982286 energy(sigma->0) = -63.02710473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4055624E-01 (-0.4053675E-01)
number of electron 63.0000199 magnetization
augmentation part 9.5653583 magnetization
Broyden mixing:
rms(total) = 0.13343E+01 rms(broyden)= 0.13286E+01
rms(prec ) = 0.15862E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -5972.49881086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.46685186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05587120
eigenvalues EBANDS = -1078.18573779
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.08630191 eV
energy without entropy = -63.03043071 energy(sigma->0) = -63.06767817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2796275E+01 (-0.9204195E+00)
number of electron 63.0000188 magnetization
augmentation part 9.1187029 magnetization
Broyden mixing:
rms(total) = 0.68881E+00 rms(broyden)= 0.68780E+00
rms(prec ) = 0.76262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
1.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6018.48704699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.26007731
PAW double counting = 4687.46064280 -4726.48177787
entropy T*S EENTRO = -0.05563575
eigenvalues EBANDS = -1031.61058108
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.29002663 eV
energy without entropy = -60.23439088 energy(sigma->0) = -60.27148138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2873970E+00 (-0.9662861E-01)
number of electron 63.0000189 magnetization
augmentation part 9.1230651 magnetization
Broyden mixing:
rms(total) = 0.30748E+00 rms(broyden)= 0.30744E+00
rms(prec ) = 0.34109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
1.0660 2.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6026.07656672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.06091635
PAW double counting = 5158.77317892 -5196.89858807
entropy T*S EENTRO = -0.05546896
eigenvalues EBANDS = -1025.43039607
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.00262960 eV
energy without entropy = -59.94716064 energy(sigma->0) = -59.98413995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2494522E-01 (-0.2137779E-01)
number of electron 63.0000190 magnetization
augmentation part 9.1383855 magnetization
Broyden mixing:
rms(total) = 0.59546E-01 rms(broyden)= 0.59486E-01
rms(prec ) = 0.68713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.3526 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6031.07665188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61372725
PAW double counting = 5555.42268904 -5592.98039329
entropy T*S EENTRO = -0.05535797
eigenvalues EBANDS = -1021.52599248
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.97768438 eV
energy without entropy = -59.92232641 energy(sigma->0) = -59.95923173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3300357E-02 (-0.2327419E-02)
number of electron 63.0000190 magnetization
augmentation part 9.1272589 magnetization
Broyden mixing:
rms(total) = 0.27131E-01 rms(broyden)= 0.27108E-01
rms(prec ) = 0.31044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
2.3490 2.1462 0.9946 0.9946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6033.67798774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80310152
PAW double counting = 5629.44568856 -5666.98095912
entropy T*S EENTRO = -0.05535632
eigenvalues EBANDS = -1019.13976660
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98098474 eV
energy without entropy = -59.92562842 energy(sigma->0) = -59.96253263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9868380E-03 (-0.2854093E-03)
number of electron 63.0000190 magnetization
augmentation part 9.1271914 magnetization
Broyden mixing:
rms(total) = 0.70558E-02 rms(broyden)= 0.70506E-02
rms(prec ) = 0.91848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.4526 2.0223 1.0672 1.0672 1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.14759003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80859973
PAW double counting = 5649.06497211 -5686.58074645
entropy T*S EENTRO = -0.05537428
eigenvalues EBANDS = -1018.69612761
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98197158 eV
energy without entropy = -59.92659730 energy(sigma->0) = -59.96351349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2989925E-03 (-0.3525663E-04)
number of electron 63.0000190 magnetization
augmentation part 9.1286827 magnetization
Broyden mixing:
rms(total) = 0.21378E-02 rms(broyden)= 0.21355E-02
rms(prec ) = 0.38855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
2.5060 2.0728 1.6493 1.0421 1.0421 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.14943468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80280021
PAW double counting = 5650.88827281 -5688.39998668
entropy T*S EENTRO = -0.05537326
eigenvalues EBANDS = -1018.69284392
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98227057 eV
energy without entropy = -59.92689731 energy(sigma->0) = -59.96381282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3194635E-03 (-0.6221223E-05)
number of electron 63.0000190 magnetization
augmentation part 9.1287257 magnetization
Broyden mixing:
rms(total) = 0.10292E-02 rms(broyden)= 0.10284E-02
rms(prec ) = 0.24227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
2.5194 2.3298 1.4263 0.9785 1.2411 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.33139637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80710374
PAW double counting = 5650.47125607 -5687.98768793
entropy T*S EENTRO = -0.05537225
eigenvalues EBANDS = -1018.51078825
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98259003 eV
energy without entropy = -59.92721778 energy(sigma->0) = -59.96413262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2382879E-03 (-0.2034988E-05)
number of electron 63.0000190 magnetization
augmentation part 9.1284847 magnetization
Broyden mixing:
rms(total) = 0.61104E-03 rms(broyden)= 0.61059E-03
rms(prec ) = 0.15397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
2.7394 2.4093 1.8449 1.2348 0.9744 0.9744 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.50842691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81083845
PAW double counting = 5649.99873051 -5687.51744947
entropy T*S EENTRO = -0.05537246
eigenvalues EBANDS = -1018.33544339
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98282832 eV
energy without entropy = -59.92745586 energy(sigma->0) = -59.96437083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1621327E-03 (-0.9315190E-06)
number of electron 63.0000190 magnetization
augmentation part 9.1284312 magnetization
Broyden mixing:
rms(total) = 0.49514E-03 rms(broyden)= 0.49506E-03
rms(prec ) = 0.10304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
3.0686 2.4791 2.1376 1.4069 1.4069 0.9712 1.0520 1.0520 1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.63702865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81307866
PAW double counting = 5649.78432407 -5687.30309260
entropy T*S EENTRO = -0.05537194
eigenvalues EBANDS = -1018.20919494
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98299045 eV
energy without entropy = -59.92761851 energy(sigma->0) = -59.96453314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1244415E-03 (-0.1430907E-05)
number of electron 63.0000190 magnetization
augmentation part 9.1285396 magnetization
Broyden mixing:
rms(total) = 0.40703E-03 rms(broyden)= 0.40667E-03
rms(prec ) = 0.61831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
3.7327 2.5787 2.1977 1.8368 0.9272 1.0872 1.0524 1.0524 1.1403 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.74162890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81328716
PAW double counting = 5649.65998220 -5687.17725202
entropy T*S EENTRO = -0.05537131
eigenvalues EBANDS = -1018.10642698
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98311490 eV
energy without entropy = -59.92774359 energy(sigma->0) = -59.96465779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2946806E-04 (-0.2893163E-06)
number of electron 63.0000190 magnetization
augmentation part 9.1285154 magnetization
Broyden mixing:
rms(total) = 0.14311E-03 rms(broyden)= 0.14289E-03
rms(prec ) = 0.28272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7819
4.9610 2.6724 2.3425 1.9740 1.1601 1.1601 1.2166 1.0125 1.0125 1.0449
1.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.77822726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81348721
PAW double counting = 5649.74823300 -5687.26527646
entropy T*S EENTRO = -0.05537138
eigenvalues EBANDS = -1018.07028442
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98314436 eV
energy without entropy = -59.92777298 energy(sigma->0) = -59.96468724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1524173E-04 (-0.1706983E-06)
number of electron 63.0000190 magnetization
augmentation part 9.1284824 magnetization
Broyden mixing:
rms(total) = 0.13617E-03 rms(broyden)= 0.13608E-03
rms(prec ) = 0.21393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
5.6078 2.7527 2.3902 2.0435 1.4272 1.1007 1.1007 1.0750 1.0750 1.0407
1.0407 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.79679804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81368376
PAW double counting = 5649.83022588 -5687.34731116
entropy T*S EENTRO = -0.05537138
eigenvalues EBANDS = -1018.05188361
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98315961 eV
energy without entropy = -59.92778823 energy(sigma->0) = -59.96470248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7284911E-05 (-0.5093972E-07)
number of electron 63.0000190 magnetization
augmentation part 9.1284824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1614.30432551
-Hartree energ DENC = -6034.79808503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81360521
PAW double counting = 5649.83434056 -5687.35148960
entropy T*S EENTRO = -0.05537136
eigenvalues EBANDS = -1018.05046163
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98316689 eV
energy without entropy = -59.92779553 energy(sigma->0) = -59.96470977
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -64.5281 2 -61.7438 3 -64.4942 4 -86.8814 5 -86.2783
6 -86.0803 7 -86.2220 8 -86.3242 9 -86.0376 10 -86.3337
11 -41.0917 12 -40.9416
E-fermi : -4.8581 XC(G=0): -2.6827 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6949 2.00000
2 -32.5166 2.00000
3 -31.6039 2.00000
4 -30.4508 2.00000
5 -30.3915 2.00000
6 -30.1953 2.00000
7 -30.1217 2.00000
8 -19.8171 2.00000
9 -17.5352 2.00000
10 -15.8823 2.00000
11 -14.6983 2.00000
12 -14.6012 2.00000
13 -14.2626 2.00000
14 -13.9626 2.00000
15 -13.8640 2.00000
16 -13.6059 2.00000
17 -11.8657 2.00000
18 -10.8774 2.00000
19 -10.7677 2.00000
20 -10.6838 2.00000
21 -10.5804 2.00000
22 -10.5156 2.00000
23 -10.0819 2.00000
24 -9.9519 2.00000
25 -9.8109 2.00000
26 -9.5903 2.00000
27 -9.4795 2.00000
28 -9.4307 2.00000
29 -9.1545 2.00000
30 -9.0543 2.00000
31 -8.5475 2.00000
32 -4.8740 1.13402
33 0.0848 -0.00000
34 0.3648 -0.00000
35 1.4202 0.00000
36 1.7856 0.00000
37 1.8790 0.00000
38 2.0562 0.00000
39 2.4266 0.00000
40 2.6749 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6947 2.00000
2 -32.5164 2.00000
3 -31.6035 2.00000
4 -30.4501 2.00000
5 -30.3907 2.00000
6 -30.1944 2.00000
7 -30.1212 2.00000
8 -19.8170 2.00000
9 -17.5353 2.00000
10 -15.8818 2.00000
11 -14.6981 2.00000
12 -14.6009 2.00000
13 -14.2619 2.00000
14 -13.9622 2.00000
15 -13.8636 2.00000
16 -13.6055 2.00000
17 -11.8652 2.00000
18 -10.8767 2.00000
19 -10.7674 2.00000
20 -10.6835 2.00000
21 -10.5799 2.00000
22 -10.5147 2.00000
23 -10.0808 2.00000
24 -9.9510 2.00000
25 -9.8107 2.00000
26 -9.5898 2.00000
27 -9.4793 2.00000
28 -9.4305 2.00000
29 -9.1536 2.00000
30 -9.0531 2.00000
31 -8.5470 2.00000
32 -4.8738 1.13280
33 0.0804 -0.00000
34 0.5579 0.00000
35 0.8607 0.00000
36 1.8150 0.00000
37 2.0571 0.00000
38 2.3997 0.00000
39 2.6173 0.00000
40 2.8089 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6945 2.00000
2 -32.5159 2.00000
3 -31.6034 2.00000
4 -30.4500 2.00000
5 -30.3907 2.00000
6 -30.1946 2.00000
7 -30.1214 2.00000
8 -19.8172 2.00000
9 -17.5348 2.00000
10 -15.8814 2.00000
11 -14.6982 2.00000
12 -14.6008 2.00000
13 -14.2597 2.00000
14 -13.9632 2.00000
15 -13.8637 2.00000
16 -13.6053 2.00000
17 -11.8667 2.00000
18 -10.8787 2.00000
19 -10.7668 2.00000
20 -10.6915 2.00000
21 -10.5808 2.00000
22 -10.5128 2.00000
23 -10.0667 2.00000
24 -9.9539 2.00000
25 -9.8166 2.00000
26 -9.5898 2.00000
27 -9.4834 2.00000
28 -9.4343 2.00000
29 -9.1478 2.00000
30 -9.0565 2.00000
31 -8.5457 2.00000
32 -4.8411 0.85650
33 0.1700 -0.00000
34 0.6147 0.00000
35 1.0050 0.00000
36 1.6583 0.00000
37 2.0293 0.00000
38 2.1791 0.00000
39 2.2508 0.00000
40 2.4693 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6942 2.00000
2 -32.5162 2.00000
3 -31.6034 2.00000
4 -30.4506 2.00000
5 -30.3907 2.00000
6 -30.1946 2.00000
7 -30.1211 2.00000
8 -19.8167 2.00000
9 -17.5357 2.00000
10 -15.8809 2.00000
11 -14.6993 2.00000
12 -14.6008 2.00000
13 -14.2633 2.00000
14 -13.9605 2.00000
15 -13.8643 2.00000
16 -13.6047 2.00000
17 -11.8651 2.00000
18 -10.8756 2.00000
19 -10.7701 2.00000
20 -10.6834 2.00000
21 -10.5782 2.00000
22 -10.5137 2.00000
23 -10.0807 2.00000
24 -9.9517 2.00000
25 -9.8110 2.00000
26 -9.5901 2.00000
27 -9.4790 2.00000
28 -9.4301 2.00000
29 -9.1551 2.00000
30 -9.0521 2.00000
31 -8.5472 2.00000
32 -4.8734 1.12944
33 0.0608 -0.00000
34 0.8508 0.00000
35 0.9574 0.00000
36 1.6631 0.00000
37 2.0770 0.00000
38 2.1661 0.00000
39 2.3266 0.00000
40 2.3888 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6948 2.00000
2 -32.5163 2.00000
3 -31.6038 2.00000
4 -30.4505 2.00000
5 -30.3912 2.00000
6 -30.1952 2.00000
7 -30.1221 2.00000
8 -19.8172 2.00000
9 -17.5351 2.00000
10 -15.8816 2.00000
11 -14.6983 2.00000
12 -14.6009 2.00000
13 -14.2601 2.00000
14 -13.9637 2.00000
15 -13.8638 2.00000
16 -13.6056 2.00000
17 -11.8674 2.00000
18 -10.8792 2.00000
19 -10.7677 2.00000
20 -10.6921 2.00000
21 -10.5809 2.00000
22 -10.5135 2.00000
23 -10.0670 2.00000
24 -9.9544 2.00000
25 -9.8169 2.00000
26 -9.5901 2.00000
27 -9.4843 2.00000
28 -9.4342 2.00000
29 -9.1486 2.00000
30 -9.0569 2.00000
31 -8.5459 2.00000
32 -4.8418 0.86297
33 0.1412 -0.00000
34 0.7807 0.00000
35 1.2040 0.00000
36 1.3091 0.00000
37 1.4289 0.00000
38 2.1966 0.00000
39 2.4247 0.00000
40 2.5278 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6946 2.00000
2 -32.5169 2.00000
3 -31.6039 2.00000
4 -30.4505 2.00000
5 -30.3912 2.00000
6 -30.1951 2.00000
7 -30.1217 2.00000
8 -19.8168 2.00000
9 -17.5360 2.00000
10 -15.8810 2.00000
11 -14.6996 2.00000
12 -14.6012 2.00000
13 -14.2634 2.00000
14 -13.9612 2.00000
15 -13.8646 2.00000
16 -13.6052 2.00000
17 -11.8656 2.00000
18 -10.8763 2.00000
19 -10.7710 2.00000
20 -10.6835 2.00000
21 -10.5785 2.00000
22 -10.5139 2.00000
23 -10.0806 2.00000
24 -9.9521 2.00000
25 -9.8114 2.00000
26 -9.5908 2.00000
27 -9.4798 2.00000
28 -9.4312 2.00000
29 -9.1556 2.00000
30 -9.0526 2.00000
31 -8.5478 2.00000
32 -4.8741 1.13524
33 0.0553 -0.00000
34 0.9508 0.00000
35 1.1879 0.00000
36 1.3532 0.00000
37 1.4876 0.00000
38 2.0214 0.00000
39 2.4315 0.00000
40 2.8280 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6955 2.00000
2 -32.5175 2.00000
3 -31.6049 2.00000
4 -30.4516 2.00000
5 -30.3924 2.00000
6 -30.1954 2.00000
7 -30.1231 2.00000
8 -19.8172 2.00000
9 -17.5362 2.00000
10 -15.8811 2.00000
11 -14.7004 2.00000
12 -14.6017 2.00000
13 -14.2613 2.00000
14 -13.9627 2.00000
15 -13.8650 2.00000
16 -13.6056 2.00000
17 -11.8683 2.00000
18 -10.8787 2.00000
19 -10.7721 2.00000
20 -10.6927 2.00000
21 -10.5806 2.00000
22 -10.5133 2.00000
23 -10.0681 2.00000
24 -9.9559 2.00000
25 -9.8185 2.00000
26 -9.5922 2.00000
27 -9.4849 2.00000
28 -9.4356 2.00000
29 -9.1505 2.00000
30 -9.0572 2.00000
31 -8.5480 2.00000
32 -4.8440 0.88147
33 0.1349 -0.00000
34 1.0294 0.00000
35 1.3313 0.00000
36 1.3683 0.00000
37 1.6028 0.00000
38 1.9099 0.00000
39 2.2847 0.00000
40 2.6331 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6948 2.00000
2 -32.5164 2.00000
3 -31.6036 2.00000
4 -30.4503 2.00000
5 -30.3916 2.00000
6 -30.1945 2.00000
7 -30.1213 2.00000
8 -19.8170 2.00000
9 -17.5358 2.00000
10 -15.8805 2.00000
11 -14.6998 2.00000
12 -14.6011 2.00000
13 -14.2608 2.00000
14 -13.9619 2.00000
15 -13.8641 2.00000
16 -13.6050 2.00000
17 -11.8671 2.00000
18 -10.8779 2.00000
19 -10.7707 2.00000
20 -10.6920 2.00000
21 -10.5794 2.00000
22 -10.5119 2.00000
23 -10.0668 2.00000
24 -9.9550 2.00000
25 -9.8166 2.00000
26 -9.5911 2.00000
27 -9.4840 2.00000
28 -9.4344 2.00000
29 -9.1491 2.00000
30 -9.0557 2.00000
31 -8.5464 2.00000
32 -4.8424 0.86756
33 0.1219 -0.00000
34 1.1349 0.00000
35 1.4013 0.00000
36 1.5218 0.00000
37 1.6580 0.00000
38 1.7876 0.00000
39 1.9552 0.00000
40 2.1483 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.573 14.068 -0.005 0.005 -0.003 0.015 -0.016 0.008
14.068 18.720 -0.006 0.007 -0.004 0.020 -0.021 0.011
-0.005 -0.006 -4.696 -0.004 0.003 9.205 0.009 -0.007
0.005 0.007 -0.004 -4.698 -0.003 0.009 9.208 0.006
-0.003 -0.004 0.003 -0.003 -4.702 -0.007 0.006 9.217
0.015 0.020 9.205 0.009 -0.007 -20.204 -0.019 0.013
-0.016 -0.021 0.009 9.208 0.006 -0.019 -20.209 -0.013
0.008 0.011 -0.007 0.006 9.217 0.013 -0.013 -20.226
total augmentation occupancy for first ion, spin component: 1
7.641 -3.670 -0.099 0.128 -0.061 -0.038 0.043 -0.022
-3.670 1.987 0.146 -0.166 0.084 0.030 -0.032 0.017
-0.099 0.146 1.440 -0.106 0.043 0.132 0.001 -0.004
0.128 -0.166 -0.106 1.481 -0.052 0.001 0.139 0.003
-0.061 0.084 0.043 -0.052 1.409 -0.004 0.003 0.143
-0.038 0.030 0.132 0.001 -0.004 0.015 0.002 -0.002
0.043 -0.032 0.001 0.139 0.003 0.002 0.017 0.001
-0.022 0.017 -0.004 0.003 0.143 -0.002 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -32.81938 524.22904 1122.89138 102.93013 -340.95521 -212.18312
Hartree 1422.61636 2055.94956 2556.22732 121.38726 -268.03913 -269.28589
E(xc) -329.90504 -329.94758 -329.90020 -0.09589 -0.12317 0.43923
Local -2260.63158 -3451.18411 -4544.92184 -232.95288 607.59596 509.96060
n-local -294.94462 -295.71601 -294.91370 -0.50400 -0.13632 0.34965
augment 124.06171 123.80050 122.94517 1.20819 -0.47733 -3.52326
Kinetic 1339.82176 1342.16465 1336.11660 7.75210 2.81458 -25.28138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9677097 -6.8708801 -7.7221996 -0.2750937 0.6793827 0.4758131
in kB -19.9463810 -17.2005756 -19.3317705 -0.6886701 1.7007681 1.1911516
external PRESSURE = -18.8262423 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.476E+02 -.179E+02 -.377E+02 -.447E+02 0.230E+02 0.322E+02 -.289E+01 -.528E+01 0.538E+01 -.642E-03 -.148E-03 -.331E-03
0.824E+01 -.117E+03 -.690E+02 -.156E+01 0.118E+03 0.777E+02 -.657E+01 -.107E+01 -.856E+01 -.392E-03 -.538E-04 -.261E-03
-.473E+02 -.429E+02 0.844E+01 0.399E+02 0.433E+02 -.548E+01 0.743E+01 -.655E+00 -.308E+01 0.322E-04 -.337E-03 -.111E-03
0.394E+03 -.228E+03 0.300E+03 -.433E+03 0.246E+03 -.339E+03 0.394E+02 -.177E+02 0.383E+02 -.800E-04 -.549E-03 0.111E-02
0.524E+03 -.106E+03 -.233E+03 -.575E+03 0.120E+03 0.253E+03 0.508E+02 -.139E+02 -.193E+02 -.139E-02 -.482E-03 -.329E-03
0.174E+03 0.490E+03 0.138E+03 -.180E+03 -.537E+03 -.162E+03 0.577E+01 0.462E+02 0.239E+02 -.141E-02 0.168E-03 -.224E-03
-.252E+03 -.426E+03 0.261E+03 0.268E+03 0.471E+03 -.288E+03 -.161E+02 -.458E+02 0.277E+02 0.262E-03 -.105E-02 0.557E-03
-.500E+03 0.523E+02 -.275E+03 0.540E+03 -.644E+02 0.313E+03 -.399E+02 0.122E+02 -.383E+02 0.289E-03 0.105E-03 -.104E-02
-.145E+03 0.347E+03 0.389E+03 0.145E+03 -.387E+03 -.425E+03 0.560E-01 0.392E+02 0.353E+02 0.168E-03 0.443E-03 0.478E-03
-.208E+03 0.104E+03 -.454E+03 0.242E+03 -.113E+03 0.499E+03 -.340E+02 0.871E+01 -.445E+02 -.104E-02 -.784E-04 -.601E-03
0.718E+01 -.336E+02 -.266E+02 -.854E+01 0.289E+02 0.267E+02 0.132E+01 0.453E+01 0.250E-01 -.150E-03 -.128E-03 -.131E-03
-.706E+01 -.457E+02 -.172E+02 0.845E+01 0.508E+02 0.174E+02 -.133E+01 -.472E+01 -.104E+00 -.138E-03 -.299E-04 -.122E-03
-----------------------------------------------------------------------------------------------
-.395E+01 -.217E+02 -.167E+02 -.977E-13 -.213E-13 -.131E-12 0.397E+01 0.217E+02 0.167E+02 -.449E-02 -.214E-02 -.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85058 3.41770 4.32105 -0.018023 -0.165177 -0.067122
4.38650 4.40322 3.32648 0.102392 0.140013 0.093445
5.76319 4.29200 2.73845 0.013513 -0.185775 -0.117989
3.47540 4.79229 2.43018 -0.177660 0.116784 -0.110545
2.62733 3.77372 4.77765 -0.016328 0.177331 0.000763
3.70339 2.20619 3.69048 -0.119058 -0.390997 0.013925
6.13596 5.41215 2.07315 -0.093534 0.046177 0.088953
6.69825 3.99973 3.66810 0.006118 0.069758 0.101448
5.75413 3.27175 1.82056 0.202267 -0.164094 -0.239352
4.67294 3.22331 5.37355 0.094186 0.128107 0.065943
4.62536 6.23010 4.11851 -0.044101 -0.143504 0.100170
4.83036 6.95764 4.13512 0.050227 0.371378 0.070361
-----------------------------------------------------------------------------------
total drift: 0.016634 0.012983 0.016589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.9831668909 eV
energy without entropy= -59.9277955344 energy(sigma->0) = -59.96470977
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.652 1.306 0.114 2.071
2 0.682 1.383 0.052 2.118
3 0.652 1.305 0.113 2.070
4 1.482 3.710 0.013 5.205
5 1.483 3.724 0.012 5.219
6 1.485 3.717 0.011 5.213
7 1.483 3.724 0.012 5.219
8 1.483 3.726 0.012 5.221
9 1.485 3.717 0.011 5.213
10 1.483 3.726 0.012 5.221
11 0.156 0.001 0.000 0.158
12 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 12.68 30.04 0.36 43.08
total amount of memory used by VASP MPI-rank0 65901. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1266. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 76.251
User time (sec): 70.415
System time (sec): 5.836
Elapsed time (sec): 77.679
Maximum memory used (kb): 636432.
Average memory used (kb): N/A
Minor page faults: 89585
Major page faults: 2
Voluntary context switches: 5272